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     Program PWSCF v.6.3MaX starts on 16May2019 at  9:36:36 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      12 processor cores
     Number of MPI processes:                12
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      12
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card  / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file Si.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          36      36     12                  498      498     102
     Max          37      37     13                  501      501     105
     Sum         433     433    151                 5985     5985    1243
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2612  a.u.
     unit-cell volume          =     270.1075 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  10.261217  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     ./Si.pbe-mt_fhi.UPF
     MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d
     Pseudo is Norm-conserving, Zval =  4.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  495 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     24 Sym. Ops. (no inversion) found
          (note: 24 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT grid)

                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (     0          1         -1      )
                  (     1          0         -1      )
                  (     0          0         -1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (    -1          0          1      )
                  (    -1          1          0      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     0         -1          1      )
                  (     0         -1          0      )
                  (     1         -1          0      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s( 5) = (    -1          0          1      )
                  (    -1          1          0      )
                  (    -1          0          0      )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym =  6     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s( 6) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym =  7     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s( 7) = (     1          0         -1      )
                  (     0          0         -1      )
                  (     0          1         -1      )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym =  8     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s( 8) = (     0         -1          0      )
                  (     1         -1          0      )
                  (     0         -1          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym =  9     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s( 9) = (     0          0         -1      )
                  (     0          1         -1      )
                  (     1          0         -1      )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 10     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(10) = (    -1          1          0      )
                  (    -1          0          0      )
                  (    -1          0          1      )

 cart.    s(10) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 11     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(11) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(11) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 12     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(12) = (     1         -1          0      )
                  (     0         -1          1      )
                  (     0         -1          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 13     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(13) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(13) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 14     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(14) = (     1          0         -1      )
                  (     0          1         -1      )
                  (     0          0         -1      )

 cart.    s(14) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 15     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(15) = (     0         -1          0      )
                  (     0         -1          1      )
                  (     1         -1          0      )

 cart.    s(15) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 16     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(16) = (    -1          0          1      )
                  (    -1          0          0      )
                  (    -1          1          0      )

 cart.    s(16) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 17     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(17) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 18     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(18) = (    -1          0          0      )
                  (    -1          1          0      )
                  (    -1          0          1      )

 cart.    s(18) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 19     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(19) = (     0         -1          1      )
                  (     1         -1          0      )
                  (     0         -1          0      )

 cart.    s(19) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 20     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(20) = (     0          1         -1      )
                  (     0          0         -1      )
                  (     1          0         -1      )

 cart.    s(20) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 21     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(21) = (     1         -1          0      )
                  (     0         -1          0      )
                  (     0         -1          1      )

 cart.    s(21) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 22     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(22) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(22) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 23     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(23) = (     0          0         -1      )
                  (     1          0         -1      )
                  (     0          1         -1      )

 cart.    s(23) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(24) = (    -1          1          0      )
                  (    -1          0          1      )
                  (    -1          0          0      )

 cart.    s(24) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


     point group T_d (-43m) 
     there are  5 classes
     the character table:

       E     8C3   3C2   6S4   6s_d 
A_1    1.00  1.00  1.00  1.00  1.00
A_2    1.00  1.00  1.00 -1.00 -1.00
E      2.00 -1.00  2.00  0.00  0.00
T_1    3.00  0.00 -1.00  1.00 -1.00
T_2    3.00  0.00 -1.00 -1.00  1.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     8C3      5    7    8    6   12    9   10   11
          120 deg rotation - cart. axis [-1,-1,-1]               
     3C2      2    3    4
          180 deg rotation - cart. axis [0,0,1]                  
     6S4     15   16   20   19   23   24
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     6s_d    13   14   17   18   21   22
          inv. 180 deg rotation - cart. axis [1,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (  -0.2500000   0.2500000   0.2500000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )

     number of k points=    60  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.0625000   0.0625000   0.0625000), wk =   0.0078125
        k(    2) = (  -0.1875000   0.1875000  -0.0625000), wk =   0.0234375
        k(    3) = (  -0.3125000   0.3125000  -0.1875000), wk =   0.0234375
        k(    4) = (  -0.4375000   0.4375000  -0.3125000), wk =   0.0234375
        k(    5) = (   0.4375000  -0.4375000   0.5625000), wk =   0.0234375
        k(    6) = (   0.3125000  -0.3125000   0.4375000), wk =   0.0234375
        k(    7) = (   0.1875000  -0.1875000   0.3125000), wk =   0.0234375
        k(    8) = (   0.0625000  -0.0625000   0.1875000), wk =   0.0234375
        k(    9) = (  -0.0625000   0.3125000   0.0625000), wk =   0.0234375
        k(   10) = (  -0.1875000   0.4375000  -0.0625000), wk =   0.0468750
        k(   11) = (  -0.3125000   0.5625000  -0.1875000), wk =   0.0468750
        k(   12) = (   0.5625000  -0.3125000   0.6875000), wk =   0.0468750
        k(   13) = (   0.4375000  -0.1875000   0.5625000), wk =   0.0468750
        k(   14) = (   0.3125000  -0.0625000   0.4375000), wk =   0.0468750
        k(   15) = (   0.1875000   0.0625000   0.3125000), wk =   0.0468750
        k(   16) = (  -0.0625000   0.5625000   0.0625000), wk =   0.0234375
        k(   17) = (  -0.1875000   0.6875000  -0.0625000), wk =   0.0468750
        k(   18) = (   0.6875000  -0.1875000   0.8125000), wk =   0.0468750
        k(   19) = (   0.5625000  -0.0625000   0.6875000), wk =   0.0468750
        k(   20) = (   0.4375000   0.0625000   0.5625000), wk =   0.0468750
        k(   21) = (   0.3125000   0.1875000   0.4375000), wk =   0.0468750
        k(   22) = (  -0.0625000   0.8125000   0.0625000), wk =   0.0234375
        k(   23) = (   0.8125000  -0.0625000   0.9375000), wk =   0.0468750
        k(   24) = (   0.6875000   0.0625000   0.8125000), wk =   0.0468750
        k(   25) = (   0.5625000   0.1875000   0.6875000), wk =   0.0468750
        k(   26) = (   0.4375000   0.3125000   0.5625000), wk =   0.0468750
        k(   27) = (  -0.0625000  -0.9375000   0.0625000), wk =   0.0234375
        k(   28) = (  -0.1875000  -0.8125000  -0.0625000), wk =   0.0468750
        k(   29) = (  -0.3125000  -0.6875000  -0.1875000), wk =   0.0468750
        k(   30) = (  -0.0625000  -0.6875000   0.0625000), wk =   0.0234375
        k(   31) = (  -0.1875000  -0.5625000  -0.0625000), wk =   0.0468750
        k(   32) = (  -0.0625000  -0.4375000   0.0625000), wk =   0.0234375
        k(   33) = (  -0.1875000   0.1875000   0.1875000), wk =   0.0078125
        k(   34) = (  -0.3125000   0.3125000   0.0625000), wk =   0.0234375
        k(   35) = (  -0.4375000   0.4375000  -0.0625000), wk =   0.0234375
        k(   36) = (   0.4375000  -0.4375000   0.8125000), wk =   0.0234375
        k(   37) = (   0.3125000  -0.3125000   0.6875000), wk =   0.0234375
        k(   38) = (   0.1875000  -0.1875000   0.5625000), wk =   0.0234375
        k(   39) = (  -0.1875000   0.4375000   0.1875000), wk =   0.0234375
        k(   40) = (  -0.3125000   0.5625000   0.0625000), wk =   0.0468750
        k(   41) = (   0.5625000  -0.3125000   0.9375000), wk =   0.0468750
        k(   42) = (   0.4375000  -0.1875000   0.8125000), wk =   0.0468750
        k(   43) = (   0.3125000  -0.0625000   0.6875000), wk =   0.0468750
        k(   44) = (  -0.1875000   0.6875000   0.1875000), wk =   0.0234375
        k(   45) = (   0.6875000  -0.1875000   1.0625000), wk =   0.0468750
        k(   46) = (   0.5625000  -0.0625000   0.9375000), wk =   0.0468750
        k(   47) = (   0.4375000   0.0625000   0.8125000), wk =   0.0468750
        k(   48) = (  -0.1875000  -1.0625000   0.1875000), wk =   0.0234375
        k(   49) = (  -0.3125000  -0.9375000   0.0625000), wk =   0.0468750
        k(   50) = (  -0.1875000  -0.8125000   0.1875000), wk =   0.0234375
        k(   51) = (  -0.3125000   0.3125000   0.3125000), wk =   0.0078125
        k(   52) = (  -0.4375000   0.4375000   0.1875000), wk =   0.0234375
        k(   53) = (   0.4375000  -0.4375000   1.0625000), wk =   0.0234375
        k(   54) = (   0.3125000  -0.3125000   0.9375000), wk =   0.0234375
        k(   55) = (  -0.3125000   0.5625000   0.3125000), wk =   0.0234375
        k(   56) = (   0.5625000  -0.3125000   1.1875000), wk =   0.0468750
        k(   57) = (   0.4375000  -0.1875000   1.0625000), wk =   0.0468750
        k(   58) = (  -0.3125000  -1.1875000   0.3125000), wk =   0.0234375
        k(   59) = (  -0.4375000   0.4375000   0.4375000), wk =   0.0078125
        k(   60) = (   0.4375000  -0.4375000   1.3125000), wk =   0.0234375

                       cryst. coord.
        k(    1) = (   0.0625000   0.0625000   0.0625000), wk =   0.0078125
        k(    2) = (   0.0625000   0.0625000   0.1875000), wk =   0.0234375
        k(    3) = (   0.0625000   0.0625000   0.3125000), wk =   0.0234375
        k(    4) = (   0.0625000   0.0625000   0.4375000), wk =   0.0234375
        k(    5) = (   0.0625000   0.0625000  -0.4375000), wk =   0.0234375
        k(    6) = (   0.0625000   0.0625000  -0.3125000), wk =   0.0234375
        k(    7) = (   0.0625000   0.0625000  -0.1875000), wk =   0.0234375
        k(    8) = (   0.0625000   0.0625000  -0.0625000), wk =   0.0234375
        k(    9) = (   0.0625000   0.1875000   0.1875000), wk =   0.0234375
        k(   10) = (   0.0625000   0.1875000   0.3125000), wk =   0.0468750
        k(   11) = (   0.0625000   0.1875000   0.4375000), wk =   0.0468750
        k(   12) = (   0.0625000   0.1875000  -0.4375000), wk =   0.0468750
        k(   13) = (   0.0625000   0.1875000  -0.3125000), wk =   0.0468750
        k(   14) = (   0.0625000   0.1875000  -0.1875000), wk =   0.0468750
        k(   15) = (   0.0625000   0.1875000  -0.0625000), wk =   0.0468750
        k(   16) = (   0.0625000   0.3125000   0.3125000), wk =   0.0234375
        k(   17) = (   0.0625000   0.3125000   0.4375000), wk =   0.0468750
        k(   18) = (   0.0625000   0.3125000  -0.4375000), wk =   0.0468750
        k(   19) = (   0.0625000   0.3125000  -0.3125000), wk =   0.0468750
        k(   20) = (   0.0625000   0.3125000  -0.1875000), wk =   0.0468750
        k(   21) = (   0.0625000   0.3125000  -0.0625000), wk =   0.0468750
        k(   22) = (   0.0625000   0.4375000   0.4375000), wk =   0.0234375
        k(   23) = (   0.0625000   0.4375000  -0.4375000), wk =   0.0468750
        k(   24) = (   0.0625000   0.4375000  -0.3125000), wk =   0.0468750
        k(   25) = (   0.0625000   0.4375000  -0.1875000), wk =   0.0468750
        k(   26) = (   0.0625000   0.4375000  -0.0625000), wk =   0.0468750
        k(   27) = (   0.0625000  -0.4375000  -0.4375000), wk =   0.0234375
        k(   28) = (   0.0625000  -0.4375000  -0.3125000), wk =   0.0468750
        k(   29) = (   0.0625000  -0.4375000  -0.1875000), wk =   0.0468750
        k(   30) = (   0.0625000  -0.3125000  -0.3125000), wk =   0.0234375
        k(   31) = (   0.0625000  -0.3125000  -0.1875000), wk =   0.0468750
        k(   32) = (   0.0625000  -0.1875000  -0.1875000), wk =   0.0234375
        k(   33) = (   0.1875000   0.1875000   0.1875000), wk =   0.0078125
        k(   34) = (   0.1875000   0.1875000   0.3125000), wk =   0.0234375
        k(   35) = (   0.1875000   0.1875000   0.4375000), wk =   0.0234375
        k(   36) = (   0.1875000   0.1875000  -0.4375000), wk =   0.0234375
        k(   37) = (   0.1875000   0.1875000  -0.3125000), wk =   0.0234375
        k(   38) = (   0.1875000   0.1875000  -0.1875000), wk =   0.0234375
        k(   39) = (   0.1875000   0.3125000   0.3125000), wk =   0.0234375
        k(   40) = (   0.1875000   0.3125000   0.4375000), wk =   0.0468750
        k(   41) = (   0.1875000   0.3125000  -0.4375000), wk =   0.0468750
        k(   42) = (   0.1875000   0.3125000  -0.3125000), wk =   0.0468750
        k(   43) = (   0.1875000   0.3125000  -0.1875000), wk =   0.0468750
        k(   44) = (   0.1875000   0.4375000   0.4375000), wk =   0.0234375
        k(   45) = (   0.1875000   0.4375000  -0.4375000), wk =   0.0468750
        k(   46) = (   0.1875000   0.4375000  -0.3125000), wk =   0.0468750
        k(   47) = (   0.1875000   0.4375000  -0.1875000), wk =   0.0468750
        k(   48) = (   0.1875000  -0.4375000  -0.4375000), wk =   0.0234375
        k(   49) = (   0.1875000  -0.4375000  -0.3125000), wk =   0.0468750
        k(   50) = (   0.1875000  -0.3125000  -0.3125000), wk =   0.0234375
        k(   51) = (   0.3125000   0.3125000   0.3125000), wk =   0.0078125
        k(   52) = (   0.3125000   0.3125000   0.4375000), wk =   0.0234375
        k(   53) = (   0.3125000   0.3125000  -0.4375000), wk =   0.0234375
        k(   54) = (   0.3125000   0.3125000  -0.3125000), wk =   0.0234375
        k(   55) = (   0.3125000   0.4375000   0.4375000), wk =   0.0234375
        k(   56) = (   0.3125000   0.4375000  -0.4375000), wk =   0.0468750
        k(   57) = (   0.3125000   0.4375000  -0.3125000), wk =   0.0468750
        k(   58) = (   0.3125000  -0.4375000  -0.4375000), wk =   0.0234375
        k(   59) = (   0.4375000   0.4375000   0.4375000), wk =   0.0078125
        k(   60) = (   0.4375000   0.4375000  -0.4375000), wk =   0.0234375

     Dense  grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)

     Dynamical RAM for                 wfc:       0.01 MB

     Dynamical RAM for     wfc (w. buffer):       0.46 MB

     Dynamical RAM for           str. fact:       0.01 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.02 MB

     Dynamical RAM for                qrad:       0.57 MB

     Dynamical RAM for          rho,v,vnew:       0.07 MB

     Dynamical RAM for               rhoin:       0.02 MB

     Dynamical RAM for            rho*nmix:       0.12 MB

     Dynamical RAM for           G-vectors:       0.03 MB

     Dynamical RAM for          h,s,v(r/c):       0.01 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for                 psi:       0.03 MB

     Dynamical RAM for                hpsi:       0.03 MB

     Dynamical RAM for      wfcinit/wfcrot:       0.08 MB

     Estimated static dynamical RAM per process >       1.39 MB

     Estimated max dynamical RAM per process >       1.48 MB

     Estimated total dynamical RAM >      17.73 MB

     Initial potential from superposition of free atoms

     starting charge    7.99859, renormalised to    8.00000
     Starting wfcs are   32 randomized atomic wfcs

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.1

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.98E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -15.75891531 Ry
     Harris-Foulkes estimate   =     -15.76940632 Ry
     estimated scf accuracy    <       0.05639464 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.05E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -15.75881952 Ry
     Harris-Foulkes estimate   =     -15.76015960 Ry
     estimated scf accuracy    <       0.00992566 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.24E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is        1.2 secs

     total energy              =     -15.75929003 Ry
     Harris-Foulkes estimate   =     -15.75928904 Ry
     estimated scf accuracy    <       0.00016660 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.08E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is        1.4 secs

     total energy              =     -15.75930874 Ry
     Harris-Foulkes estimate   =     -15.75930860 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.95E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -15.75930960 Ry
     Harris-Foulkes estimate   =     -15.75930956 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  6     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -15.75930963 Ry
     Harris-Foulkes estimate   =     -15.75930965 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  9.36E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

          k =-0.0625 0.0625 0.0625 (   737 PWs)   bands (ev):

    -5.6859   5.6960   6.1419   6.1419   8.8569   8.9236   8.9236   9.9105

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875 0.1875-0.0625 (   757 PWs)   bands (ev):

    -5.4148   4.1874   5.3236   6.0245   8.9296   9.1698   9.4714  11.3430

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125 0.3125-0.1875 (   760 PWs)   bands (ev):

    -4.7587   1.9411   4.8335   5.5574   8.4877   9.6591   9.9475  12.8439

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.4375 0.4375-0.3125 (   758 PWs)   bands (ev):

    -3.8401   0.0303   4.6174   5.1458   8.1734   9.7088   9.7217  14.0708

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 0.5625 (   753 PWs)   bands (ev):

    -3.3804  -0.6835   4.6696   4.9242   8.0928   9.5095   9.7839  14.1295

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3125-0.3125 0.4375 (   758 PWs)   bands (ev):

    -4.1553   0.5965   4.9434   4.9600   8.2574   9.5242  10.0518  13.1819

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1875-0.1875 0.3125 (   753 PWs)   bands (ev):

    -5.0157   2.6786   5.2211   5.4288   8.6060   9.4068  10.1247  11.9992

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0625-0.0625 0.1875 (   745 PWs)   bands (ev):

    -5.5496   4.9465   5.7082   5.8750   8.6342   9.2398   9.5114  10.6244

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.0625 0.3125 0.0625 (   757 PWs)   bands (ev):

    -5.2782   4.0557   5.1424   5.2340   8.2059  10.0109  10.3791  10.9053

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875 0.4375-0.0625 (   755 PWs)   bands (ev):

    -4.7461   2.5441   4.1613   4.9710   8.3761  10.1236  10.6792  11.1794

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125 0.5625-0.1875 (   754 PWs)   bands (ev):

    -3.8878   0.6596   3.6684   4.5522   8.5747  10.0227  11.2059  11.4465

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5625-0.3125 0.6875 (   748 PWs)   bands (ev):

    -3.1087  -0.5723   3.3787   4.4567   8.6523   9.6977  11.0410  13.4984

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375-0.1875 0.5625 (   753 PWs)   bands (ev):

    -3.5778   0.1315   3.3008   4.7470   8.9486   9.5991  10.9895  12.7367

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3125-0.0625 0.4375 (   754 PWs)   bands (ev):

    -4.4944   1.8860   3.5978   5.2634   9.2596   9.5607  10.8714  11.3228

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1875 0.0625 0.3125 (   754 PWs)   bands (ev):

    -5.1458   3.3695   4.7392   5.6428   8.7821   9.4876  10.1872  11.4216

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.0625 0.5625 0.0625 (   743 PWs)   bands (ev):

    -4.3400   2.0504   4.0170   4.1401   7.3825   9.0421  12.2605  12.4003

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875 0.6875-0.0625 (   755 PWs)   bands (ev):

    -3.5779   0.8011   3.2173   3.7873   7.6971   8.8805  12.2160  13.3994

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.6875-0.1875 0.8125 (   746 PWs)   bands (ev):

    -2.6628  -0.4159   2.3650   3.7557   7.9303  10.5589  11.7859  13.3093

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5625-0.0625 0.6875 (   742 PWs)   bands (ev):

    -2.7336  -0.3216   2.0041   4.1060   8.3407  11.3092  12.6333  12.8958

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375 0.0625 0.5625 (   754 PWs)   bands (ev):

    -3.6465   0.6362   2.6215   4.7014   8.9914  10.1986  11.6499  11.9060

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3125 0.1875 0.4375 (   755 PWs)   bands (ev):

    -4.3791   1.2637   4.2855   5.1636   8.7349   9.5624  10.4230  12.1053

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.0625 0.8125 0.0625 (   752 PWs)   bands (ev):

    -2.9159  -0.0691   3.3173   3.5396   6.9776   7.6854  14.5730  14.5760

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.8125-0.0625 0.9375 (   749 PWs)   bands (ev):

    -1.9922  -1.0693   2.7476   3.2905   7.4104   8.1481  14.3100  15.3552

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.6875 0.0625 0.8125 (   742 PWs)   bands (ev):

    -2.0841  -0.9055   2.0034   3.6104   7.7804  10.4044  12.7721  13.9333

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5625 0.1875 0.6875 (   746 PWs)   bands (ev):

    -2.8500  -0.5154   2.5807   4.2211   8.4657  10.4528  12.0104  13.2487

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375 0.3125 0.5625 (   753 PWs)   bands (ev):

    -3.4690  -0.3776   4.1134   4.8215   8.5403   9.4406  10.2346  13.8161

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.0625-0.9375 0.0625 (   748 PWs)   bands (ev):

    -2.0458  -1.0882   3.1776   3.4170   6.9692   7.3315  15.6620  15.7365

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875-0.8125-0.0625 (   748 PWs)   bands (ev):

    -2.8281  -0.1328   2.9085   3.4520   7.5022   8.3981  13.2336  14.5716

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125-0.6875-0.1875 (   748 PWs)   bands (ev):

    -3.3030   0.1122   2.9820   4.0606   8.2144  10.7428  11.0048  12.2251

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.0625-0.6875 0.0625 (   754 PWs)   bands (ev):

    -3.6851   0.9877   3.5971   3.7825   7.1136   8.2662  13.4002  13.4729

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875-0.5625-0.0625 (   751 PWs)   bands (ev):

    -4.2209   1.6956   3.6452   4.3067   7.9952   9.5675  11.2659  12.2594

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.0625-0.4375 0.0625 (   748 PWs)   bands (ev):

    -4.8733   3.0832   4.5727   4.6011   7.7610   9.9332  11.1959  11.3625

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875 0.1875 0.1875 (   760 PWs)   bands (ev):

    -5.2814   3.4539   5.6952   5.6952   8.4866   9.5461   9.5461  11.9916

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125 0.3125 0.0625 (   755 PWs)   bands (ev):

    -4.8832   2.6168   4.1586   5.7172   9.1405   9.6681   9.9639  11.9988

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.4375 0.4375-0.0625 (   750 PWs)   bands (ev):

    -4.1240   1.2400   3.0616   5.2043   8.9610  10.4298  10.6372  12.2848

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 0.8125 (   752 PWs)   bands (ev):

    -3.2113  -0.2771   2.9157   4.6643   8.4413  10.6182  10.8086  14.2320

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3125-0.3125 0.6875 (   748 PWs)   bands (ev):

    -3.1957  -0.3053   3.2224   4.3404   8.1526  10.6972  11.1560  12.1592

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1875-0.1875 0.5625 (   751 PWs)   bands (ev):

    -4.1075   1.2360   3.8418   4.3146   8.0836  10.2980  10.9737  11.5441

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875 0.4375 0.1875 (   758 PWs)   bands (ev):

    -4.6226   1.9413   4.6846   4.7390   8.4944   9.9117  10.7979  11.1367

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125 0.5625 0.0625 (   754 PWs)   bands (ev):

    -3.9864   1.1788   3.1188   4.5421   8.9824  10.0559  10.5070  12.0735

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5625-0.3125 0.9375 (   752 PWs)   bands (ev):

    -3.0792   0.0691   2.3141   3.9615   9.4361   9.9280  11.2186  13.1721

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375-0.1875 0.8125 (   741 PWs)   bands (ev):

    -2.5804  -0.5578   2.3225   3.6418   8.9566  10.2599  12.0056  13.3351

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3125-0.0625 0.6875 (   749 PWs)   bands (ev):

    -3.3702   0.4688   2.7477   3.8251   8.6872   9.8978  10.8156  13.3090

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875 0.6875 0.1875 (   752 PWs)   bands (ev):

    -3.4820   0.5221   3.0909   3.9794   7.6915   9.7368  12.0757  12.3710

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.6875-0.1875 1.0625 (   747 PWs)   bands (ev):

    -2.6648  -0.2751   2.4967   3.2772   8.4761   9.4932  11.7077  14.5520

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.5625-0.0625 0.9375 (   742 PWs)   bands (ev):

    -1.8413  -1.0370   2.1682   2.7650   9.6053  10.5309  11.2633  12.2640

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375 0.0625 0.8125 (   745 PWs)   bands (ev):

    -2.4540  -0.4869   2.1643   3.2500   9.7016  10.1396  10.9285  13.4295

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875-1.0625 0.1875 (   746 PWs)   bands (ev):

    -2.0098  -1.0202   2.2755   3.6324   7.2480   9.1758  14.2232  14.4414

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125-0.9375 0.0625 (   745 PWs)   bands (ev):

    -1.9081  -1.0473   2.3712   2.9868   8.3676   9.2916  12.7147  13.8351

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.1875-0.8125 0.1875 (   753 PWs)   bands (ev):

    -2.7645  -0.2401   2.5500   3.7492   7.4005   9.3602  13.2442  13.2842

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.3125 0.3125 0.3125 (   757 PWs)   bands (ev):

    -4.5130   1.2272   5.2780   5.2780   8.0379   9.7655   9.7655  13.9788

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.4375 0.4375 0.1875 (   751 PWs)   bands (ev):

    -4.0249   0.6482   3.7957   5.1902   8.7426   9.9920  10.0373  13.3820

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 1.0625 (   752 PWs)   bands (ev):
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